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ASINEX-ZINC04005877

 MMsINC code: MMs00295629
Type: Neutral
Formula: C9H10N2O5
SMILES:   o1c(ccc1[N+](=O)[O-])C(=O)N1CCOCC1
InChI:   InChI=1/C9H10N2O5/c12-9(10-3-5-15-6-4-10)7-1-2-8(16-7)11(13)14/h1-2H,3-6H2

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Potential Energy
Epot(MMFF94)=82.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.188 g/mol  logS: -2.56956  SlogP: 0.6602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601709  Sterimol/B1: 2.5518  Sterimol/B2: 2.74915  Sterimol/B3: 3.28967
  Sterimol/B4: 6.16266  Sterimol/L: 12.7963 
 
 Surface and Volume Properties
  Accessible surface: 402.468  Positive charged surface: 241.18  Negative charged surface: 161.288  Volume: 188.625
  Hydrophobic surface: 254.054  Hydrophilic surface: 148.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.